ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate

C24H44N2O9 — CID 142907888

IUPACethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate
SMILESC/C=C\CCO[N+](=O)[O-].C=C(C)C(=O)OCOC(=O)NCC1(CC(=O)O)CCCCC1.CC.CC
InChIInChI=1S/C15H23NO6.C5H9NO3.2C2H6/c1-11(2)13(19)21-10-22-14(20)16-9-15(8-12(17)18)6-4-3-5-7-15;1-2-3-4-5-9-6(7)8;2*1-2/h1,3-10H2,2H3,(H,16,20)(H,17,18);2-3H,4-5H2,1H3;2*1-2H3/b;3-2-;;
InChIKeyNEAPSMYWKFOZST-IHFQCQFOSA-N
MW504.62 g/mol
LogP5.43
Rot. Bonds11

About ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate

ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate (PubChem CID 142907888) has the molecular formula C24H44N2O9 and a molecular weight of 504.62 g/mol. Its IUPAC name is ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate.

Molecular Properties

Compound Nameethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate
PubChem CID142907888
Molecular FormulaC24H44N2O9
Molecular Weight504.62 g/mol
Exact Mass504.30
IUPAC Nameethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate
SMILESC/C=C\CCO[N+](=O)[O-].C=C(C)C(=O)OCOC(=O)NCC1(CC(=O)O)CCCCC1.CC.CC
InChIInChI=1S/C15H23NO6.C5H9NO3.2C2H6/c1-11(2)13(19)21-10-22-14(20)16-9-15(8-12(17)18)6-4-3-5-7-15;1-2-3-4-5-9-6(7)8;2*1-2/h1,3-10H2,2H3,(H,16,20)(H,17,18);2-3H,4-5H2,1H3;2*1-2H3/b;3-2-;;
InChIKeyNEAPSMYWKFOZST-IHFQCQFOSA-N
XLogP5.43
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
2-[1-[[[2-(nitrooxymethyl)benzoyl]oxymethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10070975
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-[[[(E)-but-2-enoyl]amino]methyl]cyclobutyl]acetic acid
CID 81163727
tris(cyclododecane);[1-(hydroxymethyl)cyclododecyl]methyl 2-methylprop-2-enoate
CID 70385774
2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
methylsulfonyl 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 89420121
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-methyl-N-[(E)-pent-3-enoxy]prop-2-enamide
CID 102118170
2-[1-(2-hydroxyethyl)cyclodecyl]ethyl 2-methylprop-2-enoate
CID 66606377
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate?
The IUPAC name of ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate (CID 142907888) is ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate.
What is the SMILES notation for ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate?
The canonical SMILES for ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate is C/C=C\CCO[N+](=O)[O-].C=C(C)C(=O)OCOC(=O)NCC1(CC(=O)O)CCCCC1.CC.CC.
What is the InChIKey of ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate?
The InChIKey is NEAPSMYWKFOZST-IHFQCQFOSA-N. The full InChI is InChI=1S/C15H23NO6.C5H9NO3.2C2H6/c1-11(2)13(19)21-10-22-14(20)16-9-15(8-12(17)18)6-4-3-5-7-15;1-2-3-4-5-9-6(7)8;2*1-2/h1,3-10H2,2H3,(H,16,20)(H,17,18);2-3H,4-5H2,1H3;2*1-2H3/b;3-2-;;.
What are the key properties of ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate?
ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate has a molecular weight of 504.62 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(2-methylprop-2-enoyloxymethoxycarbonylamino)methyl]cyclohexyl]acetic acid;[(Z)-pent-3-enyl] nitrate is sourced from PubChem (CID 142907888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).